CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A
1	2	no	C1	¹A

Conformer 1 (C1)

Jump to S1C2

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-196.540589
Energy at 298.15K	-196.550776
Nuclear repulsion energy	169.102905

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	3126	18.60
2	A	3132	3038	4.04
3	A	3118	3025	30.04
4	A	3099	3006	36.39
5	A	3093	3000	54.55
6	A	3059	2968	23.23
7	A	3040	2949	7.44
8	A	3023	2932	30.61
9	A	3017	2926	34.43
10	A	2995	2905	22.13
11	A	1718	1666	11.26
12	A	1482	1437	3.96
13	A	1469	1425	5.55
14	A	1466	1422	0.31
15	A	1455	1411	2.97
16	A	1432	1389	0.85
17	A	1397	1356	0.74
18	A	1374	1332	1.44
19	A	1321	1281	0.79
20	A	1311	1272	0.40
21	A	1285	1246	6.26
22	A	1256	1218	0.17
23	A	1189	1153	0.47
24	A	1110	1076	0.44
25	A	1060	1028	2.55
26	A	1033	1002	7.43
27	A	1021	990	5.21
28	A	956	927	0.43
29	A	936	908	29.94
30	A	889	862	5.06
31	A	872	846	0.82
32	A	754	731	2.47
33	A	643	624	7.24
34	A	435	422	1.34
35	A	384	373	0.09
36	A	254	247	0.01
37	A	230	224	0.06
38	A	106	102	0.03
39	A	98	95	0.05

Unscaled Zero Point Vibrational Energy (zpe) 29866.4 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 28970.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/cc-pVDZ

A	B	C
0.60681	0.07000	0.06890

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.489	-0.220	-0.301
C2	1.419	0.343	0.268
C3	0.074	-0.309	0.432
C4	-1.059	0.447	-0.284
C5	-2.431	-0.198	-0.078
H6	3.437	0.316	-0.394
H7	2.456	-1.242	-0.693
H8	1.500	1.372	0.644
H9	0.117	-1.350	0.066
H10	-0.172	-0.366	1.511
H11	-1.083	1.492	0.077
H12	-0.828	0.502	-1.362
H13	-3.223	0.362	-0.602
H14	-2.447	-1.234	-0.458
H15	-2.701	-0.235	0.991

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3361	2.5256	3.6104	4.9253	1.0931	1.0951	2.0988	2.6525	3.2225	3.9790	3.5562	5.7488	5.0415	5.3479
C2	1.3361		1.5036	2.5409	3.9033	2.1241	2.1237	1.0986	2.1446	2.1397	2.7599	2.7800	4.7223	4.2377	4.2222
C3	2.5256	1.5036		1.5390	2.5590	3.5192	2.7950	2.2141	1.1044	1.1076	2.1698	2.1660	3.5194	2.8291	2.8310
C4	3.6104	2.5409	1.5390		1.5301	4.4998	3.9217	2.8746	2.1761	2.1610	1.1056	1.1045	2.1883	2.1870	2.1875
C5	4.9253	3.9033	2.5590	1.5301		5.8994	5.0354	4.2940	2.8003	2.7674	2.1677	2.1707	1.1019	1.1034	1.1035
H6	1.0931	2.1241	3.5192	4.4998	5.8994		1.8652	2.4383	3.7426	4.1373	4.6945	4.3774	6.6632	6.0853	6.3161
H7	1.0951	2.1237	2.7950	3.9217	5.0354	1.8652		3.0876	2.4611	3.5397	4.5381	3.7783	5.9015	4.9088	5.5173
H8	2.0988	1.0986	2.2141	2.8746	4.2940	2.4383	3.0876		3.1067	2.5623	2.6470	3.1932	4.9873	4.8560	4.5105
H9	2.6525	2.1446	1.1044	2.1761	2.8003	3.7426	2.4611	3.1067		1.7721	3.0849	2.5223	3.8116	2.6198	3.1683
H10	3.2225	2.1397	1.1076	2.1610	2.7674	4.1373	3.5397	2.5623	1.7721		2.5178	3.0724	3.7819	3.1317	2.5848
H11	3.9790	2.7599	2.1698	1.1056	2.1677	4.6945	4.5381	2.6470	3.0849	2.5178		1.7653	2.5134	3.0948	2.5370
H12	3.5562	2.7800	2.1660	1.1045	2.1707	4.3774	3.7783	3.1932	2.5223	3.0724	1.7653		2.5166	2.5407	3.0971
H13	5.7488	4.7223	3.5194	2.1883	1.1019	6.6632	5.9015	4.9873	3.8116	3.7819	2.5134	2.5166		1.7797	1.7802
H14	5.0415	4.2377	2.8291	2.1870	1.1034	6.0853	4.9088	4.8560	2.6198	3.1317	3.0948	2.5407	1.7797		1.7784
H15	5.3479	4.2222	2.8310	2.1875	1.1035	6.3161	5.5173	4.5105	3.1683	2.5848	2.5370	3.0971	1.7802	1.7784

picture of 1-pentene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.490	C1	C2	H8	118.772
C2	C1	H6	121.629	C2	C1	H7	121.423
C2	C3	C4	113.246	C2	C3	H9	109.685
C2	C3	H10	109.114	C3	C2	H8	115.734
C3	C4	C5	112.978	C3	C4	H11	109.166
C3	C4	H12	108.931	C4	C3	H9	109.718
C4	C3	H10	108.372	C4	C5	H13	111.451
C4	C5	H14	111.255	C4	C5	H15	111.293
C5	C4	H11	109.606	C5	C4	H12	109.902
H6	C1	H7	116.948	H9	C3	H10	106.470
H11	C4	H12	106.017	H13	C5	H14	107.613
H13	C5	H15	107.642	H14	C5	H15	107.386

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.019
2	C	-0.084
3	C	0.045
4	C	-0.048
5	C	-0.010
6	H	0.012
7	H	0.005
8	H	-0.019
9	H	-0.003
10	H	0.016
11	H	0.007
12	H	0.012
13	H	0.015
14	H	0.018
15	H	0.017

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.384	0.079	0.078	0.400
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.876	0.121	-0.479
y	0.121	-32.836	0.944
z	-0.479	0.944	-34.199

Traceless
	x	y	z
x	-0.359	0.121	-0.479
y	0.121	1.202	0.944
z	-0.479	0.944	-0.843

Polar
3z²-r²	-1.686
x²-y²	-1.041
xy	0.121
xz	-0.479
yz	0.944

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.082	-0.332	-0.918
y	-0.332	7.729	0.584
z	-0.918	0.584	6.755

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-196.540120
Energy at 298.15K	-196.550370
HF Energy	-196.540120
Nuclear repulsion energy	172.277378

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3126	17.70
2	A	3132	3038	3.91
3	A	3115	3022	29.70
4	A	3106	3013	35.09
5	A	3094	3002	39.39
6	A	3055	2963	33.55
7	A	3045	2954	26.13
8	A	3026	2935	20.80
9	A	3015	2924	34.74
10	A	3002	2912	24.49
11	A	1717	1665	9.10
12	A	1479	1435	2.06
13	A	1469	1425	8.07
14	A	1463	1419	0.34
15	A	1452	1408	5.44
16	A	1432	1389	0.82
17	A	1400	1358	4.46
18	A	1365	1325	4.78
19	A	1347	1307	1.75
20	A	1313	1273	1.34
21	A	1279	1241	0.24
22	A	1249	1211	1.89
23	A	1184	1149	0.38
24	A	1092	1059	3.56
25	A	1077	1044	3.80
26	A	1029	998	8.39
27	A	1009	979	1.64
28	A	936	908	26.82
29	A	934	906	6.10
30	A	884	857	0.26
31	A	865	839	2.53
32	A	773	749	3.64
33	A	642	622	6.92
34	A	435	422	0.35
35	A	386	374	1.31
36	A	301	292	0.20
37	A	223	216	0.09
38	A	122	118	0.02
39	A	92	90	0.05

Unscaled Zero Point Vibrational Energy (zpe) 29879.9 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 28983.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/cc-pVDZ

A	B	C
0.30574	0.09762	0.08375

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.127	0.568	0.118
C2	-1.195	-0.238	-0.398
C3	-0.074	-0.888	0.367
C4	1.329	-0.525	-0.161
C5	1.697	0.949	0.025
H6	-2.918	1.000	-0.502
H7	-2.136	0.823	1.183
H8	-1.226	-0.462	-1.474
H9	-0.193	-1.986	0.305
H10	-0.152	-0.622	1.436
H11	2.072	-1.160	0.352
H12	1.390	-0.791	-1.233
H13	2.704	1.162	-0.371
H14	0.984	1.611	-0.492
H15	1.692	1.229	1.092

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3363	2.5294	3.6350	3.8442	1.0932	1.0950	2.0989	3.2092	2.6567	4.5469	4.0049	4.8914	3.3367	3.9960
C2	1.3363		1.5046	2.5507	3.1547	2.1243	2.1240	1.0989	2.1336	2.1450	3.4763	2.7717	4.1424	2.8590	3.5644
C3	2.5294	1.5046		1.5421	2.5745	3.5221	2.8009	2.2129	1.1064	1.1046	2.1634	2.1705	3.5299	2.8460	2.8500
C4	3.6350	2.5507	1.5421		1.5303	4.5245	3.9533	2.8730	2.1609	2.1801	1.1042	1.1060	2.1860	2.1884	2.1855
C5	3.8442	3.1547	2.5745	1.5303		4.6451	4.0069	3.5753	3.5024	2.8071	2.1665	2.1686	1.1021	1.1021	1.1038
H6	1.0932	2.1243	3.5221	4.5245	4.6451		1.8651	2.4379	4.1219	3.7467	5.5038	4.7219	5.6252	3.9487	4.8825
H7	1.0950	2.1240	2.8009	3.9533	4.0069	1.8651		3.0879	3.5262	2.4680	4.7258	4.5687	5.0948	3.6278	3.8508
H8	2.0989	1.0989	2.2129	2.8730	3.5753	2.4379	3.0879		2.5600	3.1062	3.8339	2.6477	4.3929	3.1850	4.2376
H9	3.2092	2.1336	1.1064	2.1609	3.5024	4.1219	3.5262	2.5600		1.7724	2.4120	2.5099	4.3310	3.8676	3.8087
H10	2.6567	2.1450	1.1046	2.1801	2.8071	3.7467	2.4680	3.1062	1.7724		2.5320	3.0869	3.8211	3.1613	2.6346
H11	4.5469	3.4763	2.1634	1.1042	2.1665	5.5038	4.7258	3.8339	2.4120	2.5320		1.7642	2.5118	3.0941	2.5291
H12	4.0049	2.7717	2.1705	1.1060	2.1686	4.7219	4.5687	2.6477	2.5099	3.0869	1.7642		2.5064	2.5462	3.0944
H13	4.8914	4.1424	3.5299	2.1860	1.1021	5.6252	5.0948	4.3929	4.3310	3.8211	2.5118	2.5064		1.7820	1.7804
H14	3.3367	2.8590	2.8460	2.1884	1.1021	3.9487	3.6278	3.1850	3.8676	3.1613	3.0941	2.5462	1.7820		1.7770
H15	3.9960	3.5644	2.8500	2.1855	1.1038	4.8825	3.8508	4.2376	3.8087	2.6346	2.5291	3.0944	1.7804	1.7770

picture of 1-pentene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.731	C1	C2	H8	118.729
C2	C1	H6	121.617	C2	C1	H7	121.442
C2	C3	C4	113.689	C2	C3	H9	108.646
C2	C3	H10	109.634	C3	C2	H8	115.540
C3	C4	C5	113.850	C3	C4	H11	108.543
C3	C4	H12	108.990	C4	C3	H9	108.229
C4	C3	H10	109.807	C4	C5	H13	111.241
C4	C5	H14	111.442	C4	C5	H15	111.106
C5	C4	H11	109.584	C5	C4	H12	109.643
H6	C1	H7	116.939	H9	C3	H10	106.574
H11	C4	H12	105.923	H13	C5	H14	107.896
H13	C5	H15	107.629	H14	C5	H15	107.338

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.021
2	C	-0.081
3	C	0.047
4	C	-0.042
5	C	-0.013
6	H	0.012
7	H	0.006
8	H	-0.020
9	H	0.013
10	H	-0.005
11	H	0.001
12	H	0.005
13	H	0.014
14	H	0.025
15	H	0.016

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.291	-0.232	-0.047	0.375
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.023	-1.055	0.312
y	-1.055	-34.068	0.356
z	0.312	0.356	-32.491

Traceless
	x	y	z
x	-0.744	-1.055	0.312
y	-1.055	-0.811	0.356
z	0.312	0.356	1.555

Polar
3z²-r²	3.110
x²-y²	0.045
xy	-1.055
xz	0.312
yz	0.356

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.764	-1.356	-0.238
y	-1.356	7.823	0.445
z	-0.238	0.445	7.704

<r²> (average value of r²) Å²

<r²>	155.470
(<r²>)^1/2	12.469

All results from a given calculation for CH₂CHCH₂CH₂CH₃ (1-pentene)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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All results from a given calculation for CH2CHCH2CH2CH3 (1-pentene)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CH₂CHCH₂CH₂CH₃ (1-pentene)